FMO DATABASE

FMODB ID: JL249

Calculation Name: 3QHY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHY

Chain ID: B

ChEMBL ID:

UniProt ID: O87916

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3184028.200369
FMO2-HF: Nuclear repulsion	3089965.898555
FMO2-HF: Total energy	-94062.301814
FMO2-MP2: Total energy	-94342.933951

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:41:ALA)

Summations of interaction energy for fragment #1(B:41:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-27.402	-18.444	9.916	-6.776	-12.094	-0.045

Interaction energy analysis for fragmet #1(B:41:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.020

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	43	SER	0	-0.046	-0.019	3.005	-0.830	0.999	0.022	-0.857	-0.995	0.005
4	B	44	VAL	0	0.052	0.034	2.947	-2.433	-1.113	0.234	-0.612	-0.942	-0.006
5	B	45	VAL	0	-0.064	-0.024	5.235	0.259	0.258	-0.001	-0.001	0.004	0.000
6	B	46	ALA	0	0.036	0.029	8.504	-0.071	-0.071	0.000	0.000	0.000	0.000
7	B	47	TRP	0	-0.055	-0.044	10.578	0.057	0.057	0.000	0.000	0.000	0.000
8	B	48	GLY	0	0.018	0.011	14.792	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	49	GLY	0	0.032	0.009	18.190	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	50	ASN	0	-0.081	-0.054	20.899	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	51	ASN	0	-0.010	0.000	17.893	0.003	0.003	0.000	0.000	0.000	0.000
12	B	52	ASP	-1	-0.834	-0.908	20.414	-0.047	-0.047	0.000	0.000	0.000	0.000
13	B	53	TRP	0	-0.042	-0.021	21.191	0.010	0.010	0.000	0.000	0.000	0.000
14	B	54	GLY	0	-0.016	-0.004	18.702	0.010	0.010	0.000	0.000	0.000	0.000
15	B	55	GLU	-1	-0.774	-0.901	16.387	-0.091	-0.091	0.000	0.000	0.000	0.000
16	B	56	ALA	0	-0.005	0.010	13.984	-0.035	-0.035	0.000	0.000	0.000	0.000
17	B	57	THR	0	-0.060	-0.028	13.999	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	58	VAL	0	0.034	0.031	7.781	0.020	0.020	0.000	0.000	0.000	0.000
19	B	59	PRO	0	0.037	0.027	10.951	0.047	0.047	0.000	0.000	0.000	0.000
20	B	60	ALA	0	0.039	-0.011	10.143	0.045	0.045	0.000	0.000	0.000	0.000
21	B	61	GLU	-1	-0.874	-0.926	9.543	0.572	0.572	0.000	0.000	0.000	0.000
22	B	62	ALA	0	0.007	0.006	7.122	0.280	0.280	0.000	0.000	0.000	0.000
23	B	63	GLN	0	-0.022	-0.010	5.958	-0.223	-0.223	0.000	0.000	0.000	0.000
24	B	64	SER	0	0.001	-0.006	3.588	-0.881	-0.515	0.003	-0.135	-0.234	0.000
25	B	65	GLY	0	-0.029	-0.006	2.731	-4.275	-3.187	1.787	-1.257	-1.617	0.011
26	B	66	VAL	0	-0.054	-0.018	2.520	-3.677	-3.960	1.127	0.954	-1.797	0.001
27	B	67	ASP	-1	-0.862	-0.943	2.259	-10.051	-8.492	4.489	-2.829	-3.219	-0.039
28	B	68	ALA	0	-0.011	-0.016	4.631	-0.049	0.028	-0.001	-0.006	-0.069	0.000
29	B	69	ILE	0	-0.027	-0.026	5.652	0.202	0.202	0.000	0.000	0.000	0.000
30	B	70	ALA	0	0.003	0.020	8.696	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	71	GLY	0	-0.014	-0.021	12.498	0.042	0.042	0.000	0.000	0.000	0.000
32	B	72	GLY	0	0.073	0.035	14.762	0.005	0.005	0.000	0.000	0.000	0.000
33	B	73	TYR	0	-0.125	-0.077	18.286	0.000	0.000	0.000	0.000	0.000	0.000
34	B	74	PHE	0	-0.031	-0.018	20.863	0.004	0.004	0.000	0.000	0.000	0.000
35	B	75	HIS	0	-0.028	-0.018	17.274	0.019	0.019	0.000	0.000	0.000	0.000
36	B	76	GLY	0	0.050	0.038	13.313	-0.029	-0.029	0.000	0.000	0.000	0.000
37	B	77	LEU	0	-0.014	-0.011	12.317	0.062	0.062	0.000	0.000	0.000	0.000
38	B	78	ALA	0	0.006	-0.014	7.053	-0.093	-0.093	0.000	0.000	0.000	0.000
39	B	79	LEU	0	-0.030	0.013	7.887	0.157	0.157	0.000	0.000	0.000	0.000
40	B	80	LYS	1	0.866	0.913	6.419	-2.074	-2.074	0.000	0.000	0.000	0.000
41	B	81	GLY	0	0.000	0.015	7.158	0.054	0.054	0.000	0.000	0.000	0.000
42	B	82	GLY	0	-0.014	0.002	9.071	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	83	LYS	1	0.844	0.917	10.976	-0.359	-0.359	0.000	0.000	0.000	0.000
44	B	84	VAL	0	0.027	0.010	11.218	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	85	LEU	0	-0.068	-0.030	8.940	0.055	0.055	0.000	0.000	0.000	0.000
46	B	86	GLY	0	0.057	0.002	12.437	-0.069	-0.069	0.000	0.000	0.000	0.000
47	B	87	TRP	0	-0.124	-0.060	9.205	0.069	0.069	0.000	0.000	0.000	0.000
48	B	88	GLY	0	0.067	0.039	15.501	-0.029	-0.029	0.000	0.000	0.000	0.000
49	B	89	ALA	0	-0.007	-0.003	18.430	0.018	0.018	0.000	0.000	0.000	0.000
50	B	90	ASN	0	-0.006	-0.006	22.012	-0.017	-0.017	0.000	0.000	0.000	0.000
51	B	91	LEU	0	-0.035	-0.019	23.043	0.006	0.006	0.000	0.000	0.000	0.000
52	B	92	ASN	0	0.010	-0.008	24.961	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	93	GLY	0	0.034	0.034	24.864	0.000	0.000	0.000	0.000	0.000	0.000
54	B	94	GLN	0	0.047	0.019	20.495	0.017	0.017	0.000	0.000	0.000	0.000
55	B	95	LEU	0	-0.019	-0.010	16.748	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	96	THR	0	-0.077	-0.033	19.871	0.020	0.020	0.000	0.000	0.000	0.000
57	B	97	MET	0	-0.002	0.025	15.655	-0.016	-0.016	0.000	0.000	0.000	0.000
58	B	98	PRO	0	0.068	0.045	20.247	0.014	0.014	0.000	0.000	0.000	0.000
59	B	99	ALA	0	0.022	0.016	20.786	0.005	0.005	0.000	0.000	0.000	0.000
60	B	100	ALA	0	-0.010	-0.003	20.800	0.013	0.013	0.000	0.000	0.000	0.000
61	B	101	THR	0	0.004	-0.021	16.925	0.000	0.000	0.000	0.000	0.000	0.000
62	B	102	GLN	0	-0.040	-0.025	15.928	0.017	0.017	0.000	0.000	0.000	0.000
63	B	103	SER	0	-0.025	-0.016	14.972	0.036	0.036	0.000	0.000	0.000	0.000
64	B	104	GLY	0	0.021	0.012	14.724	-0.022	-0.022	0.000	0.000	0.000	0.000
65	B	105	VAL	0	-0.037	0.003	13.643	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	106	ASP	-1	-0.847	-0.935	12.700	-0.149	-0.149	0.000	0.000	0.000	0.000
67	B	107	ALA	0	-0.022	-0.018	12.557	-0.085	-0.085	0.000	0.000	0.000	0.000
68	B	108	ILE	0	-0.045	-0.023	10.096	0.071	0.071	0.000	0.000	0.000	0.000
69	B	109	ALA	0	0.033	0.013	14.066	-0.045	-0.045	0.000	0.000	0.000	0.000
70	B	110	ALA	0	-0.017	-0.015	16.037	0.031	0.031	0.000	0.000	0.000	0.000
71	B	111	GLY	0	0.081	0.059	17.929	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	112	ASN	0	-0.051	-0.043	20.862	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	113	TYR	0	0.000	-0.008	23.134	0.004	0.004	0.000	0.000	0.000	0.000
74	B	114	HIS	0	-0.035	-0.002	22.604	0.015	0.015	0.000	0.000	0.000	0.000
75	B	115	SER	0	0.017	0.004	18.211	-0.023	-0.023	0.000	0.000	0.000	0.000
76	B	116	LEU	0	0.003	0.005	18.164	0.018	0.018	0.000	0.000	0.000	0.000
77	B	117	ALA	0	-0.009	-0.014	16.823	-0.022	-0.022	0.000	0.000	0.000	0.000
78	B	118	LEU	0	-0.032	0.009	16.665	0.019	0.019	0.000	0.000	0.000	0.000
79	B	119	LYS	1	0.904	0.932	16.830	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	120	ASP	-1	-0.908	-0.937	18.964	-0.020	-0.020	0.000	0.000	0.000	0.000
81	B	121	GLY	0	-0.024	0.000	20.567	0.008	0.008	0.000	0.000	0.000	0.000
82	B	122	GLU	-1	-0.945	-0.979	22.237	-0.037	-0.037	0.000	0.000	0.000	0.000
83	B	123	VAL	0	-0.002	-0.002	21.571	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	124	ILE	0	-0.025	-0.019	20.084	0.017	0.017	0.000	0.000	0.000	0.000
85	B	125	ALA	0	0.016	0.007	21.319	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	126	TRP	0	-0.060	-0.041	17.040	0.012	0.012	0.000	0.000	0.000	0.000
87	B	127	GLY	0	0.011	0.010	23.029	-0.011	-0.011	0.000	0.000	0.000	0.000
88	B	128	GLY	0	0.006	-0.007	24.716	0.005	0.005	0.000	0.000	0.000	0.000
89	B	129	ASN	0	-0.013	-0.025	27.150	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	130	GLU	-1	-0.970	-0.976	29.822	-0.034	-0.034	0.000	0.000	0.000	0.000
91	B	131	ASP	-1	-0.812	-0.888	30.837	-0.058	-0.058	0.000	0.000	0.000	0.000
92	B	132	GLY	0	-0.025	-0.005	31.860	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	133	GLN	0	0.024	-0.011	26.374	0.004	0.004	0.000	0.000	0.000	0.000
94	B	134	THR	0	-0.011	-0.010	24.948	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	135	THR	0	-0.075	-0.032	27.214	0.006	0.006	0.000	0.000	0.000	0.000
96	B	136	VAL	0	0.005	0.023	25.750	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	137	PRO	0	0.041	0.033	28.687	0.008	0.008	0.000	0.000	0.000	0.000
98	B	138	ALA	0	0.005	-0.020	30.177	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	139	GLU	-1	-0.863	-0.903	30.960	-0.066	-0.066	0.000	0.000	0.000	0.000
100	B	140	ALA	0	0.035	0.018	26.270	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	141	ARG	1	0.896	0.942	26.006	0.036	0.036	0.000	0.000	0.000	0.000
102	B	142	SER	0	0.006	0.003	26.106	0.004	0.004	0.000	0.000	0.000	0.000
103	B	143	GLY	0	-0.005	-0.005	25.768	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	144	VAL	0	-0.060	-0.006	21.759	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	145	ASP	-1	-0.840	-0.929	21.014	-0.128	-0.128	0.000	0.000	0.000	0.000
106	B	146	ALA	0	-0.031	-0.017	18.572	-0.028	-0.028	0.000	0.000	0.000	0.000
107	B	147	ILE	0	-0.018	-0.020	16.689	0.029	0.029	0.000	0.000	0.000	0.000
108	B	148	ALA	0	0.029	0.024	18.175	-0.029	-0.029	0.000	0.000	0.000	0.000
109	B	149	ALA	0	-0.013	-0.005	19.490	0.023	0.023	0.000	0.000	0.000	0.000
110	B	150	GLY	0	0.078	0.042	21.074	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	151	ALA	0	-0.057	-0.025	23.497	0.002	0.002	0.000	0.000	0.000	0.000
112	B	152	TRP	0	-0.025	-0.028	24.975	0.001	0.001	0.000	0.000	0.000	0.000
113	B	153	ALA	0	0.030	0.023	25.648	0.008	0.008	0.000	0.000	0.000	0.000
114	B	154	SER	0	-0.022	-0.016	23.702	-0.016	-0.016	0.000	0.000	0.000	0.000
115	B	155	TYR	0	-0.024	-0.034	23.124	0.010	0.010	0.000	0.000	0.000	0.000
116	B	156	ALA	0	-0.009	-0.006	22.558	-0.012	-0.012	0.000	0.000	0.000	0.000
117	B	157	LEU	0	-0.030	0.003	22.125	0.008	0.008	0.000	0.000	0.000	0.000
118	B	158	LYS	1	0.839	0.897	23.921	0.066	0.066	0.000	0.000	0.000	0.000
119	B	159	ASP	-1	-0.928	-0.954	26.355	-0.075	-0.075	0.000	0.000	0.000	0.000
120	B	160	GLY	0	-0.004	0.009	26.706	0.006	0.006	0.000	0.000	0.000	0.000
121	B	161	LYS	1	0.816	0.889	28.104	0.070	0.070	0.000	0.000	0.000	0.000
122	B	162	VAL	0	0.008	0.005	26.092	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	163	ILE	0	-0.057	-0.030	27.225	0.010	0.010	0.000	0.000	0.000	0.000
124	B	164	ALA	0	0.012	0.004	27.137	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	165	TRP	0	-0.037	-0.026	25.038	0.006	0.006	0.000	0.000	0.000	0.000
126	B	166	GLY	0	0.002	-0.004	28.458	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	167	ASP	-1	-0.741	-0.854	30.289	-0.063	-0.063	0.000	0.000	0.000	0.000
128	B	168	ASP	-1	-0.825	-0.882	31.740	-0.072	-0.072	0.000	0.000	0.000	0.000
129	B	169	SER	0	-0.092	-0.055	34.380	0.004	0.004	0.000	0.000	0.000	0.000
130	B	170	ASP	-1	-0.966	-0.985	33.289	-0.066	-0.066	0.000	0.000	0.000	0.000
131	B	171	GLY	0	-0.020	-0.006	34.756	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	172	GLN	0	0.034	-0.001	29.380	0.001	0.001	0.000	0.000	0.000	0.000
133	B	173	THR	0	-0.062	-0.045	29.197	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	174	THR	0	-0.053	-0.023	31.590	0.004	0.004	0.000	0.000	0.000	0.000
135	B	175	VAL	0	-0.046	-0.018	30.534	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	176	PRO	0	0.030	0.017	32.032	0.006	0.006	0.000	0.000	0.000	0.000
137	B	177	ALA	0	0.022	-0.005	34.155	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	178	GLU	-1	-0.833	-0.910	34.101	-0.077	-0.077	0.000	0.000	0.000	0.000
139	B	179	ALA	0	-0.002	0.015	29.813	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	180	GLN	0	-0.045	-0.033	30.445	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	181	SER	0	-0.011	-0.015	31.715	0.004	0.004	0.000	0.000	0.000	0.000
142	B	182	GLY	0	0.011	0.001	30.141	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	183	VAL	0	-0.045	-0.012	25.118	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	184	THR	0	-0.011	-0.017	23.416	0.005	0.005	0.000	0.000	0.000	0.000
145	B	185	ALA	0	0.004	0.008	20.490	-0.017	-0.017	0.000	0.000	0.000	0.000
146	B	186	LEU	0	-0.043	-0.031	20.591	0.022	0.022	0.000	0.000	0.000	0.000
147	B	187	ASP	-1	-0.767	-0.880	19.479	-0.244	-0.244	0.000	0.000	0.000	0.000
148	B	188	GLY	0	-0.007	0.007	21.150	0.022	0.022	0.000	0.000	0.000	0.000
149	B	189	GLY	0	0.041	0.033	22.077	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	190	VAL	0	-0.078	-0.051	24.527	0.003	0.003	0.000	0.000	0.000	0.000
151	B	191	TYR	0	0.028	0.003	26.728	0.003	0.003	0.000	0.000	0.000	0.000
152	B	192	THR	0	-0.025	-0.012	27.523	0.004	0.004	0.000	0.000	0.000	0.000
153	B	193	ALA	0	0.040	0.039	25.920	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	194	LEU	0	-0.028	-0.016	23.830	0.010	0.010	0.000	0.000	0.000	0.000
155	B	195	ALA	0	0.032	0.005	24.776	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	196	VAL	0	-0.006	0.017	23.479	0.008	0.008	0.000	0.000	0.000	0.000
157	B	197	LYS	1	0.842	0.903	26.158	0.082	0.082	0.000	0.000	0.000	0.000
158	B	198	ASN	0	-0.047	-0.020	29.082	0.002	0.002	0.000	0.000	0.000	0.000
159	B	199	GLY	0	0.032	0.021	27.233	0.005	0.005	0.000	0.000	0.000	0.000
160	B	200	GLY	0	-0.022	-0.007	28.321	0.000	0.000	0.000	0.000	0.000	0.000
161	B	201	VAL	0	-0.023	-0.016	26.457	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	202	ILE	0	-0.046	-0.016	28.616	0.010	0.010	0.000	0.000	0.000	0.000
163	B	203	ALA	0	-0.009	-0.007	28.765	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	204	TRP	0	-0.055	-0.028	27.652	0.006	0.006	0.000	0.000	0.000	0.000
165	B	205	GLY	0	0.048	0.027	30.798	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	206	ASP	-1	-0.760	-0.889	32.644	-0.072	-0.072	0.000	0.000	0.000	0.000
167	B	207	ASN	0	-0.030	-0.023	33.015	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	208	TYR	0	-0.033	0.005	35.231	0.004	0.004	0.000	0.000	0.000	0.000
169	B	209	PHE	0	-0.093	-0.057	33.127	0.004	0.004	0.000	0.000	0.000	0.000
170	B	210	GLY	0	-0.007	-0.001	34.454	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	211	GLN	0	0.032	-0.007	29.448	0.001	0.001	0.000	0.000	0.000	0.000
172	B	212	THR	0	-0.002	0.008	30.050	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	213	THR	0	-0.043	-0.009	32.199	0.004	0.004	0.000	0.000	0.000	0.000
174	B	214	VAL	0	-0.002	0.010	30.754	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	215	PRO	0	0.014	0.016	30.975	0.007	0.007	0.000	0.000	0.000	0.000
176	B	216	ALA	0	0.048	0.004	33.113	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	217	GLU	-1	-0.857	-0.912	30.450	-0.108	-0.108	0.000	0.000	0.000	0.000
178	B	218	ALA	0	0.008	0.009	28.475	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	219	GLN	0	0.000	-0.003	29.865	0.000	0.000	0.000	0.000	0.000	0.000
180	B	220	SER	0	-0.019	-0.013	31.108	0.003	0.003	0.000	0.000	0.000	0.000
181	B	221	GLY	0	-0.016	-0.024	28.392	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	222	VAL	0	-0.062	-0.015	24.235	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	223	ASP	-1	-0.874	-0.947	20.687	-0.175	-0.175	0.000	0.000	0.000	0.000
184	B	224	ASP	-1	-0.886	-0.947	17.129	-0.296	-0.296	0.000	0.000	0.000	0.000
185	B	225	VAL	0	-0.066	-0.048	20.430	0.021	0.021	0.000	0.000	0.000	0.000
186	B	226	ALA	0	0.018	0.009	18.878	-0.020	-0.020	0.000	0.000	0.000	0.000
187	B	227	GLY	0	-0.015	-0.006	20.829	0.016	0.016	0.000	0.000	0.000	0.000
188	B	228	GLY	0	0.018	0.019	22.203	-0.011	-0.011	0.000	0.000	0.000	0.000
189	B	229	ILE	0	-0.072	-0.044	24.035	0.007	0.007	0.000	0.000	0.000	0.000
190	B	230	PHE	0	-0.020	-0.029	27.015	0.008	0.008	0.000	0.000	0.000	0.000
191	B	231	HIS	0	-0.041	-0.017	22.877	0.020	0.020	0.000	0.000	0.000	0.000
192	B	232	SER	0	0.027	0.011	25.105	-0.008	-0.008	0.000	0.000	0.000	0.000
193	B	233	LEU	0	-0.055	-0.031	20.248	0.007	0.007	0.000	0.000	0.000	0.000
194	B	234	ALA	0	0.034	0.011	23.241	0.000	0.000	0.000	0.000	0.000	0.000
195	B	235	LEU	0	-0.054	-0.012	18.097	0.001	0.001	0.000	0.000	0.000	0.000
196	B	236	LYS	1	0.904	0.953	22.153	0.112	0.112	0.000	0.000	0.000	0.000
197	B	237	ASP	-1	-0.908	-0.940	23.483	-0.133	-0.133	0.000	0.000	0.000	0.000
198	B	238	GLY	0	-0.032	-0.005	20.933	0.006	0.006	0.000	0.000	0.000	0.000
199	B	239	LYS	1	0.782	0.862	21.988	0.111	0.111	0.000	0.000	0.000	0.000
200	B	240	VAL	0	-0.004	0.001	20.642	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	241	ILE	0	-0.054	-0.021	23.492	0.015	0.015	0.000	0.000	0.000	0.000
202	B	242	ALA	0	0.024	0.008	25.482	-0.008	-0.008	0.000	0.000	0.000	0.000
203	B	243	TRP	0	-0.055	-0.032	26.616	0.008	0.008	0.000	0.000	0.000	0.000
204	B	244	GLY	0	0.056	0.035	29.141	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	245	ASP	-1	-0.739	-0.851	30.623	-0.081	-0.081	0.000	0.000	0.000	0.000
206	B	246	ASN	0	0.036	0.019	30.251	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	247	ARG	1	0.815	0.892	31.787	0.078	0.078	0.000	0.000	0.000	0.000
208	B	248	TYR	0	-0.053	-0.025	28.648	0.005	0.005	0.000	0.000	0.000	0.000
209	B	249	LYS	1	0.893	0.932	27.979	0.074	0.074	0.000	0.000	0.000	0.000
210	B	250	GLN	0	0.079	0.037	25.858	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	251	THR	0	0.023	0.021	25.768	-0.009	-0.009	0.000	0.000	0.000	0.000
212	B	252	THR	0	-0.099	-0.048	27.987	0.007	0.007	0.000	0.000	0.000	0.000
213	B	253	VAL	0	0.015	0.015	23.922	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	254	PRO	0	0.010	0.007	22.620	0.009	0.009	0.000	0.000	0.000	0.000
215	B	255	THR	0	0.041	-0.001	24.959	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	256	GLU	-1	-0.856	-0.906	20.420	-0.166	-0.166	0.000	0.000	0.000	0.000
217	B	257	ALA	0	0.029	0.015	21.123	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	258	LEU	0	0.016	0.010	22.337	0.000	0.000	0.000	0.000	0.000	0.000
219	B	259	SER	0	0.012	0.002	23.787	0.005	0.005	0.000	0.000	0.000	0.000
220	B	260	GLY	0	0.023	0.017	21.300	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	261	VAL	0	-0.076	-0.018	17.424	-0.015	-0.015	0.000	0.000	0.000	0.000
222	B	262	SER	0	0.008	-0.007	13.316	0.013	0.013	0.000	0.000	0.000	0.000
223	B	263	ALA	0	0.038	0.018	12.847	-0.020	-0.020	0.000	0.000	0.000	0.000
224	B	264	ILE	0	0.004	-0.002	14.820	0.020	0.020	0.000	0.000	0.000	0.000
225	B	265	ALA	0	0.067	0.038	14.082	-0.029	-0.029	0.000	0.000	0.000	0.000
226	B	266	SER	0	0.006	-0.006	16.223	0.024	0.024	0.000	0.000	0.000	0.000
227	B	267	GLY	0	0.063	0.053	18.689	-0.010	-0.010	0.000	0.000	0.000	0.000
228	B	268	GLU	-1	-0.854	-0.932	19.722	-0.103	-0.103	0.000	0.000	0.000	0.000
229	B	269	TRP	0	-0.003	-0.006	23.295	0.007	0.007	0.000	0.000	0.000	0.000
230	B	270	TYR	0	-0.099	-0.045	16.618	0.007	0.007	0.000	0.000	0.000	0.000
231	B	271	SER	0	0.059	0.039	19.523	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	272	LEU	0	-0.023	-0.022	13.278	0.005	0.005	0.000	0.000	0.000	0.000
233	B	273	ALA	0	0.033	0.016	16.373	0.000	0.000	0.000	0.000	0.000	0.000
234	B	274	LEU	0	-0.043	0.009	10.040	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	275	LYS	1	0.858	0.900	14.113	0.188	0.188	0.000	0.000	0.000	0.000
236	B	276	ASN	0	-0.024	-0.013	15.084	0.002	0.002	0.000	0.000	0.000	0.000
237	B	277	GLY	0	0.006	0.017	11.209	0.022	0.022	0.000	0.000	0.000	0.000
238	B	278	LYS	1	0.807	0.896	11.530	0.154	0.154	0.000	0.000	0.000	0.000
239	B	279	VAL	0	0.011	0.009	11.059	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	280	ILE	0	-0.050	-0.031	13.934	0.039	0.039	0.000	0.000	0.000	0.000
241	B	281	ALA	0	0.017	0.000	17.010	-0.016	-0.016	0.000	0.000	0.000	0.000
242	B	282	TRP	0	-0.038	-0.021	18.774	0.015	0.015	0.000	0.000	0.000	0.000
243	B	283	GLY	0	0.062	0.045	22.114	-0.008	-0.008	0.000	0.000	0.000	0.000
244	B	284	SER	0	-0.004	-0.042	23.582	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	285	SER	0	-0.091	-0.049	24.908	0.001	0.001	0.000	0.000	0.000	0.000
246	B	286	ARG	1	0.845	0.937	19.458	0.153	0.153	0.000	0.000	0.000	0.000
247	B	287	THR	0	0.007	0.004	20.069	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	288	ALA	0	0.044	0.029	15.433	-0.012	-0.012	0.000	0.000	0.000	0.000
249	B	289	PRO	0	0.052	0.033	13.979	0.022	0.022	0.000	0.000	0.000	0.000
250	B	290	SER	0	0.023	-0.011	14.954	-0.026	-0.026	0.000	0.000	0.000	0.000
251	B	291	SER	0	0.009	0.008	11.312	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	292	VAL	0	0.012	0.008	9.473	-0.054	-0.054	0.000	0.000	0.000	0.000
253	B	293	GLN	0	0.002	-0.001	11.587	-0.005	-0.005	0.000	0.000	0.000	0.000
254	B	294	SER	0	-0.017	-0.001	12.180	0.016	0.016	0.000	0.000	0.000	0.000
255	B	295	GLY	0	0.017	0.003	9.360	-0.020	-0.020	0.000	0.000	0.000	0.000
256	B	296	VAL	0	-0.040	-0.020	6.946	-0.087	-0.087	0.000	0.000	0.000	0.000
257	B	297	SER	0	-0.022	-0.030	4.379	0.112	0.220	-0.001	-0.010	-0.096	0.000
258	B	298	SER	0	0.018	0.000	5.757	-0.025	-0.025	0.000	0.000	0.000	0.000
259	B	299	ILE	0	-0.043	-0.025	7.447	-0.051	-0.051	0.000	0.000	0.000	0.000
260	B	300	GLU	-1	-0.744	-0.857	9.777	-0.418	-0.418	0.000	0.000	0.000	0.000
261	B	301	ALA	0	-0.057	-0.025	11.422	0.020	0.020	0.000	0.000	0.000	0.000
262	B	302	GLY	0	0.100	0.064	14.888	0.014	0.014	0.000	0.000	0.000	0.000
263	B	303	PRO	0	-0.012	0.007	16.591	0.004	0.004	0.000	0.000	0.000	0.000
264	B	304	ASN	0	-0.017	-0.020	19.319	0.005	0.005	0.000	0.000	0.000	0.000
265	B	305	ALA	0	0.025	0.038	15.068	0.001	0.001	0.000	0.000	0.000	0.000
266	B	306	ALA	0	0.029	0.030	13.618	-0.020	-0.020	0.000	0.000	0.000	0.000
267	B	307	TYR	0	-0.014	-0.052	8.770	0.012	0.012	0.000	0.000	0.000	0.000
268	B	308	ALA	0	-0.038	-0.015	7.549	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	309	LEU	0	0.013	0.027	2.617	-0.790	-0.133	0.712	-0.414	-0.955	0.001
270	B	310	LYS	1	0.841	0.925	2.759	0.380	0.973	0.152	-0.213	-0.532	-0.002
271	B	311	GLY	0	0.036	0.027	2.736	-2.057	-0.412	1.393	-1.396	-1.642	-0.016

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Interactive mode: IFIE and PIEDA for fragment #1(B:41:ALA)